N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

C22H18Cl3N3O3S — CID 17114167

IUPACN-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C22H18Cl3N3O3S/c23-14-5-4-13(12-16(14)25)18-6-7-19(31-18)21(29)27-22(32)26-17-3-1-2-15(24)20(17)28-8-10-30-11-9-28/h1-7,12H,8-11H2,(H2,26,27,29,32)
InChIKeyBAIFZNYGSQHZHW-UHFFFAOYSA-N
MW510.83 g/mol
LogP5.87
Rot. Bonds4

About N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17114167) has the molecular formula C22H18Cl3N3O3S and a molecular weight of 510.83 g/mol. Its IUPAC name is N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17114167
Molecular FormulaC22H18Cl3N3O3S
Molecular Weight510.83 g/mol
Exact Mass509.01
IUPAC NameN-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C22H18Cl3N3O3S/c23-14-5-4-13(12-16(14)25)18-6-7-19(31-18)21(29)27-22(32)26-17-3-1-2-15(24)20(17)28-8-10-30-11-9-28/h1-7,12H,8-11H2,(H2,26,27,29,32)
InChIKeyBAIFZNYGSQHZHW-UHFFFAOYSA-N
XLogP5.87
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3312197
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 3506525
3,4-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)benzamide
CID 3478748
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098480
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
CID 3384413
5-bromo-N-(3-chloro-2-morpholin-4-ylphenyl)furan-2-carboxamide
CID 1017993
N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17103816
5-(3-chloro-4-methylphenyl)-N-(quinolin-8-ylcarbamothioyl)furan-2-carboxamide
CID 5206936
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17318215
5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 22780591
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
CID 22778933

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 17114167) is N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is BAIFZNYGSQHZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N3O3S/c23-14-5-4-13(12-16(14)25)18-6-7-19(31-18)21(29)27-22(32)26-17-3-1-2-15(24)20(17)28-8-10-30-11-9-28/h1-7,12H,8-11H2,(H2,26,27,29,32).
What are the key properties of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 510.83 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17114167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).